Hello,
I have two questions concerning LAMMPS:
1. I'm interested if there is any way to extract the values of the potential as a function of distance between different pair of atoms in the set interacting with ReaxFF?
2. Does any know how to set a group of atoms to move in the defined direction and vibrate internally in the group at the same time?
Regards,
Bartlomiej Czerwinski
Hello,
I have two questions concerning LAMMPS:1. I'm interested if there is any way to extract the values of the
potential as a function of distance between different pair of atoms in
the set interacting with ReaxFF?
are you aware that ReaxFF is not a pairwise additive potential, i.e.
such a pairwise potential function is not readily available, but would
have to be extracted manually through moving those two atoms apart. it
would have very little relevance, since its shape would depend on the
position of all surrounding atoms and since those atoms usually move
at the same time.
2. Does any know how to set a group of atoms to move in the defined
direction and vibrate internally in the group at the same time?
you can add a particular velocity vector to all atoms in that group,
if it is moving freely. otherwise, you'd have to use steered MD or
something similar.
axel.